REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p4m_1_B DATA FIRST_RESID 5 DATA SEQUENCE MSVIATQMTY KVYMSGTVNG HYFEVEGDGK GKPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ CXXXSIPFTK YPEDIPDYVK QSFPEGFTWE RIMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFTYHVKF SGLNFPPNGP VMQKKTQGWE PSSERLFARG DATA SEQUENCE GMLIGNNFMA LKLEGGGHYL CEFKTTYKAK KPVKMPGYHY VDRKLDVTNH DATA SEQUENCE NKDYTSVEQC EISIARKPVV A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.303 176.300 0.006 0.000 1.140 5 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 5 M CB 0.000 nan 32.600 nan 0.000 1.302 6 S N 0.480 116.213 115.700 0.055 0.000 2.288 6 S HA 0.377 4.847 4.470 -0.000 0.000 0.198 6 S C 1.713 176.339 174.600 0.043 0.000 1.021 6 S CA 1.566 59.790 58.200 0.039 0.000 0.973 6 S CB -0.220 nan 63.200 nan 0.000 0.946 6 S HN 1.574 nan 8.310 nan 0.000 0.470 7 V N 1.366 121.316 119.914 0.060 0.000 2.591 7 V HA 0.183 4.303 4.120 -0.000 0.000 0.249 7 V C 0.567 176.658 176.094 -0.006 0.000 1.053 7 V CA 0.650 62.974 62.300 0.040 0.000 1.068 7 V CB -0.378 31.498 31.823 0.088 0.000 0.689 7 V HN 0.484 nan 8.190 nan 0.000 0.462 8 I N 0.778 121.372 120.570 0.041 0.000 2.339 8 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 8 I C 0.378 176.580 176.117 0.142 0.000 0.994 8 I CA -0.299 61.002 61.300 0.003 0.000 1.191 8 I CB 1.319 39.306 38.000 -0.021 0.000 1.343 8 I HN 0.115 nan 8.210 nan 0.000 0.458 9 A N 4.338 127.190 122.820 0.053 0.000 2.272 9 A HA 0.359 4.679 4.320 -0.000 0.000 0.275 9 A C 1.210 178.917 177.584 0.205 0.000 1.096 9 A CA -0.268 51.829 52.037 0.101 0.000 0.822 9 A CB 0.356 19.370 19.000 0.022 0.000 1.088 9 A HN 0.762 nan 8.150 nan 0.000 0.495 10 T N -0.029 114.628 114.554 0.171 0.000 2.833 10 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 10 T C 0.745 175.556 174.700 0.185 0.000 1.054 10 T CA 2.052 64.278 62.100 0.210 0.000 1.135 10 T CB -0.133 68.792 68.868 0.095 0.000 0.869 10 T HN 0.620 nan 8.240 nan 0.000 0.466 11 Q N 0.492 120.372 119.800 0.134 0.000 2.325 11 Q HA 0.490 4.830 4.340 -0.000 0.000 0.270 11 Q C -1.200 174.879 176.000 0.132 0.000 1.020 11 Q CA -0.410 55.481 55.803 0.146 0.000 0.785 11 Q CB 0.820 29.623 28.738 0.107 0.000 1.259 11 Q HN 0.036 nan 8.270 nan 0.000 0.452 12 M N 1.889 121.629 119.600 0.233 0.000 2.644 12 M HA 0.540 5.020 4.480 -0.000 0.000 0.304 12 M C -0.295 176.224 176.300 0.365 0.000 1.215 12 M CA -0.622 54.817 55.300 0.231 0.000 0.871 12 M CB 1.923 34.646 32.600 0.204 0.000 1.740 12 M HN 0.830 nan 8.290 nan 0.000 0.464 13 T N -0.877 113.821 114.554 0.241 0.000 2.927 13 T HA 0.902 5.252 4.350 -0.000 0.000 0.286 13 T C -1.003 173.892 174.700 0.325 0.000 1.040 13 T CA -0.528 61.683 62.100 0.185 0.000 1.010 13 T CB 1.995 70.876 68.868 0.022 0.000 1.177 13 T HN 0.671 nan 8.240 nan 0.000 0.546 14 Y N -2.210 118.131 120.300 0.069 0.000 2.581 14 Y HA 0.758 5.308 4.550 -0.000 0.000 0.337 14 Y C -1.305 174.533 175.900 -0.103 0.000 1.108 14 Y CA -1.405 56.680 58.100 -0.025 0.000 1.033 14 Y CB 1.431 39.850 38.460 -0.067 0.000 1.318 14 Y HN 0.682 nan 8.280 nan 0.000 0.459 15 K N 2.177 122.568 120.400 -0.016 0.000 2.292 15 K HA 0.709 5.029 4.320 -0.000 0.000 0.257 15 K C -1.594 174.914 176.600 -0.154 0.000 0.940 15 K CA -1.097 55.097 56.287 -0.154 0.000 0.811 15 K CB 2.687 35.076 32.500 -0.184 0.000 1.120 15 K HN 0.588 nan 8.250 nan 0.000 0.428 16 V N 3.954 123.761 119.914 -0.179 0.000 2.417 16 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 16 V C -1.187 174.725 176.094 -0.302 0.000 1.024 16 V CA -0.824 61.462 62.300 -0.023 0.000 0.861 16 V CB 0.645 32.610 31.823 0.238 0.000 0.985 16 V HN 0.616 nan 8.190 nan 0.000 0.436 17 Y N 4.934 125.274 120.300 0.067 0.000 2.388 17 Y HA 0.664 5.214 4.550 -0.000 0.000 0.328 17 Y C 0.077 176.064 175.900 0.145 0.000 0.963 17 Y CA -0.438 57.721 58.100 0.099 0.000 1.240 17 Y CB 1.739 40.258 38.460 0.099 0.000 1.118 17 Y HN 0.605 nan 8.280 nan 0.000 0.484 18 M N 4.197 123.957 119.600 0.266 0.000 2.321 18 M HA 0.681 5.161 4.480 -0.000 0.000 0.315 18 M C -1.062 175.293 176.300 0.091 0.000 1.052 18 M CA -0.277 55.151 55.300 0.213 0.000 0.936 18 M CB 1.236 34.000 32.600 0.273 0.000 1.639 18 M HN 0.622 nan 8.290 nan 0.000 0.433 19 S N 2.924 118.593 115.700 -0.051 0.000 2.595 19 S HA 1.075 5.545 4.470 -0.000 0.000 0.281 19 S C -0.508 173.786 174.600 -0.510 0.000 1.117 19 S CA -0.198 57.771 58.200 -0.386 0.000 0.873 19 S CB 2.126 65.252 63.200 -0.124 0.000 1.108 19 S HN 1.215 nan 8.310 nan 0.000 0.477 20 G N 0.283 108.507 108.800 -0.960 0.000 2.317 20 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 20 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 20 G C -1.101 173.604 174.900 -0.325 0.000 1.287 20 G CA -0.062 44.778 45.100 -0.434 0.000 0.850 20 G HN 1.584 nan 8.290 nan 0.000 0.515 21 T N -2.537 112.135 114.554 0.196 0.000 2.893 21 T HA 0.726 5.076 4.350 -0.000 0.000 0.293 21 T C -1.126 173.819 174.700 0.408 0.000 1.027 21 T CA -0.804 61.498 62.100 0.337 0.000 0.988 21 T CB 2.076 71.098 68.868 0.257 0.000 1.043 21 T HN 1.156 nan 8.240 nan 0.000 0.461 22 V N 2.988 123.085 119.914 0.305 0.000 2.443 22 V HA 0.420 4.540 4.120 -0.000 0.000 0.293 22 V C -0.083 176.085 176.094 0.125 0.000 1.021 22 V CA -0.981 61.349 62.300 0.051 0.000 0.848 22 V CB 0.941 32.283 31.823 -0.801 0.000 0.998 22 V HN 1.051 nan 8.190 nan 0.000 0.424 23 N N 3.942 122.751 118.700 0.183 0.000 2.708 23 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 23 N C 1.206 176.823 175.510 0.179 0.000 1.097 23 N CA 1.978 55.133 53.050 0.175 0.000 0.710 23 N CB -1.028 37.557 38.487 0.162 0.000 1.032 23 N HN 1.514 nan 8.380 nan 0.000 0.551 24 G N -1.678 107.237 108.800 0.192 0.000 2.195 24 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.246 24 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.246 24 G C -0.105 174.944 174.900 0.250 0.000 0.984 24 G CA 0.482 45.695 45.100 0.188 0.000 0.633 24 G HN 0.849 nan 8.290 nan 0.000 0.525 25 H N 0.071 119.277 119.070 0.228 0.000 2.864 25 H HA 0.530 5.086 4.556 -0.000 0.000 0.281 25 H C 0.147 175.716 175.328 0.401 0.000 1.093 25 H CA -0.630 55.596 56.048 0.298 0.000 1.453 25 H CB -0.089 29.870 29.762 0.328 0.000 1.462 25 H HN 0.285 nan 8.280 nan 0.000 0.480 26 Y N 6.770 127.021 120.300 -0.083 0.000 2.346 26 Y HA 0.275 4.825 4.550 -0.000 0.000 0.330 26 Y C -1.046 174.904 175.900 0.082 0.000 1.178 26 Y CA -0.353 57.742 58.100 -0.009 0.000 1.331 26 Y CB 0.152 38.573 38.460 -0.065 0.000 1.253 26 Y HN 0.608 nan 8.280 nan 0.000 0.529 27 F N 1.597 121.142 119.950 -0.676 0.000 2.662 27 F HA 0.734 5.261 4.527 -0.000 0.000 0.312 27 F C -1.781 173.689 175.800 -0.551 0.000 1.113 27 F CA -1.237 56.535 58.000 -0.381 0.000 0.951 27 F CB 1.538 40.564 39.000 0.043 0.000 1.344 27 F HN 0.409 nan 8.300 nan 0.000 0.462 28 E N 1.321 121.493 120.200 -0.048 0.000 2.292 28 E HA 0.677 5.027 4.350 -0.000 0.000 0.272 28 E C -1.748 175.011 176.600 0.264 0.000 0.881 28 E CA -1.153 55.253 56.400 0.010 0.000 0.754 28 E CB 3.191 32.911 29.700 0.033 0.000 1.201 28 E HN 0.553 nan 8.360 nan 0.000 0.425 29 V N 2.444 122.532 119.914 0.290 0.000 2.656 29 V HA 0.336 4.456 4.120 -0.000 0.000 0.307 29 V C -0.639 175.579 176.094 0.208 0.000 1.051 29 V CA -0.692 61.787 62.300 0.298 0.000 0.893 29 V CB 2.059 34.136 31.823 0.424 0.000 0.999 29 V HN 0.644 nan 8.190 nan 0.000 0.426 30 E N 1.787 122.069 120.200 0.137 0.000 2.212 30 E HA 0.744 5.094 4.350 -0.000 0.000 0.268 30 E C -0.257 176.344 176.600 0.001 0.000 0.902 30 E CA -0.553 55.858 56.400 0.019 0.000 0.779 30 E CB 2.495 32.202 29.700 0.012 0.000 1.172 30 E HN 0.867 nan 8.360 nan 0.000 0.409 31 G N 1.791 110.545 108.800 -0.077 0.000 2.620 31 G HA2 0.380 4.340 3.960 -0.000 0.000 0.301 31 G HA3 0.380 4.340 3.960 -0.000 0.000 0.301 31 G C -1.321 173.499 174.900 -0.133 0.000 1.347 31 G CA -0.479 44.599 45.100 -0.036 0.000 0.971 31 G HN 0.382 nan 8.290 nan 0.000 0.488 32 D N 0.313 120.621 120.400 -0.154 0.000 2.481 32 D HA 0.550 5.190 4.640 -0.000 0.000 0.246 32 D C 0.100 176.171 176.300 -0.382 0.000 1.109 32 D CA -0.016 53.840 54.000 -0.240 0.000 0.845 32 D CB 2.095 42.799 40.800 -0.160 0.000 1.160 32 D HN 0.591 nan 8.370 nan 0.000 0.534 33 G N 1.215 109.552 108.800 -0.772 0.000 2.600 33 G HA2 0.770 4.730 3.960 -0.000 0.000 0.303 33 G HA3 0.770 4.730 3.960 -0.000 0.000 0.303 33 G C -0.848 173.595 174.900 -0.762 0.000 1.253 33 G CA -0.710 43.681 45.100 -1.181 0.000 0.974 33 G HN 0.428 nan 8.290 nan 0.000 0.483 34 K N -1.206 118.935 120.400 -0.432 0.000 2.579 34 K HA 0.837 5.157 4.320 -0.000 0.000 0.284 34 K C -0.465 176.125 176.600 -0.017 0.000 0.990 34 K CA -0.697 55.532 56.287 -0.096 0.000 0.880 34 K CB 1.891 34.367 32.500 -0.041 0.000 1.488 34 K HN 1.569 nan 8.250 nan 0.000 0.425 35 G N 0.715 109.651 108.800 0.227 0.000 2.317 35 G HA2 0.272 4.231 3.960 -0.000 0.000 0.293 35 G HA3 0.272 4.231 3.960 -0.000 0.000 0.293 35 G C -1.917 173.308 174.900 0.541 0.000 1.287 35 G CA -1.103 44.188 45.100 0.319 0.000 0.850 35 G HN 0.386 nan 8.290 nan 0.000 0.515 36 K N 1.901 122.579 120.400 0.464 0.000 2.478 36 K HA 0.344 4.664 4.320 -0.000 0.000 0.236 36 K C -1.760 175.006 176.600 0.277 0.000 1.021 36 K CA -1.812 54.672 56.287 0.327 0.000 1.010 36 K CB 2.746 35.383 32.500 0.227 0.000 1.331 36 K HN 0.155 nan 8.250 nan 0.000 0.470 37 P HA -0.195 nan 4.420 nan 0.000 0.218 37 P C 0.345 177.471 177.300 -0.289 0.000 1.146 37 P CA 1.371 64.266 63.100 -0.342 0.000 0.813 37 P CB 0.081 31.323 31.700 -0.764 0.000 0.778 38 Y N -0.388 119.934 120.300 0.037 0.000 2.466 38 Y HA 0.090 4.640 4.550 -0.000 0.000 0.272 38 Y C 2.082 178.023 175.900 0.068 0.000 1.169 38 Y CA 0.279 58.408 58.100 0.049 0.000 1.285 38 Y CB -0.077 38.402 38.460 0.032 0.000 1.078 38 Y HN -0.066 nan 8.280 nan 0.000 0.523 39 E N -0.822 119.495 120.200 0.194 0.000 2.511 39 E HA 0.185 4.535 4.350 -0.000 0.000 0.209 39 E C 1.543 178.220 176.600 0.128 0.000 0.986 39 E CA 0.605 57.095 56.400 0.151 0.000 0.974 39 E CB 0.492 30.280 29.700 0.146 0.000 1.030 39 E HN 0.334 nan 8.360 nan 0.000 0.490 40 G N 2.391 111.276 108.800 0.142 0.000 2.221 40 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.265 40 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.265 40 G C -0.232 174.758 174.900 0.151 0.000 1.041 40 G CA 0.575 45.758 45.100 0.138 0.000 0.807 40 G HN 0.259 nan 8.290 nan 0.000 0.502 41 E N -0.504 119.812 120.200 0.193 0.000 2.199 41 E HA 0.660 5.010 4.350 -0.000 0.000 0.269 41 E C -0.146 176.561 176.600 0.179 0.000 0.899 41 E CA -0.600 55.895 56.400 0.157 0.000 0.772 41 E CB 1.873 31.653 29.700 0.132 0.000 1.155 41 E HN 0.309 nan 8.360 nan 0.000 0.408 42 Q N 1.613 121.471 119.800 0.097 0.000 2.352 42 Q HA 0.337 4.677 4.340 -0.000 0.000 0.270 42 Q C -1.795 174.220 176.000 0.025 0.000 1.006 42 Q CA -0.398 55.410 55.803 0.009 0.000 0.880 42 Q CB 2.653 31.360 28.738 -0.051 0.000 1.392 42 Q HN 0.533 nan 8.270 nan 0.000 0.401 43 T N 1.287 115.840 114.554 -0.003 0.000 2.909 43 T HA 0.740 5.090 4.350 -0.000 0.000 0.299 43 T C -1.987 172.690 174.700 -0.038 0.000 1.073 43 T CA -0.454 61.652 62.100 0.009 0.000 0.999 43 T CB 1.768 70.638 68.868 0.003 0.000 1.098 43 T HN 0.346 nan 8.240 nan 0.000 0.477 44 V N 4.155 124.073 119.914 0.006 0.000 2.932 44 V HA 0.668 4.788 4.120 -0.000 0.000 0.307 44 V C -1.582 174.512 176.094 -0.000 0.000 1.147 44 V CA -0.764 61.515 62.300 -0.034 0.000 0.951 44 V CB 2.234 34.125 31.823 0.112 0.000 1.031 44 V HN 0.934 nan 8.190 nan 0.000 0.426 45 K N 6.539 126.911 120.400 -0.047 0.000 2.307 45 K HA 0.650 4.970 4.320 -0.000 0.000 0.263 45 K C -1.456 175.130 176.600 -0.024 0.000 0.973 45 K CA -0.696 55.567 56.287 -0.039 0.000 0.846 45 K CB 1.651 34.113 32.500 -0.062 0.000 1.100 45 K HN 0.354 nan 8.250 nan 0.000 0.438 46 L N 2.084 123.292 121.223 -0.024 0.000 2.331 46 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 46 L C 0.131 176.960 176.870 -0.069 0.000 1.022 46 L CA -0.488 54.353 54.840 0.003 0.000 0.812 46 L CB 1.539 43.657 42.059 0.098 0.000 1.257 46 L HN 0.617 nan 8.230 nan 0.000 0.435 47 T N 1.162 115.711 114.554 -0.008 0.000 2.841 47 T HA 0.425 4.775 4.350 -0.000 0.000 0.285 47 T C -0.135 174.596 174.700 0.052 0.000 0.991 47 T CA -0.442 61.649 62.100 -0.014 0.000 0.966 47 T CB 2.096 70.963 68.868 -0.001 0.000 0.962 47 T HN 0.195 nan 8.240 nan 0.000 0.438 48 V N 4.481 124.416 119.914 0.035 0.000 2.381 48 V HA 0.125 4.245 4.120 -0.000 0.000 0.257 48 V C 1.780 177.933 176.094 0.099 0.000 1.057 48 V CA 0.186 62.550 62.300 0.107 0.000 1.013 48 V CB -0.153 31.715 31.823 0.076 0.000 1.069 48 V HN 1.176 nan 8.190 nan 0.000 0.484 49 T N 1.275 115.905 114.554 0.127 0.000 3.067 49 T HA 0.156 4.506 4.350 -0.000 0.000 0.257 49 T C 0.550 175.319 174.700 0.116 0.000 1.105 49 T CA 0.216 62.381 62.100 0.109 0.000 1.104 49 T CB 0.394 69.333 68.868 0.119 0.000 0.925 49 T HN 0.483 nan 8.240 nan 0.000 0.498 50 K N -0.529 119.953 120.400 0.137 0.000 2.523 50 K HA 0.488 4.808 4.320 -0.000 0.000 0.257 50 K C 0.283 176.981 176.600 0.163 0.000 0.932 50 K CA -0.097 56.274 56.287 0.141 0.000 0.812 50 K CB 1.419 34.013 32.500 0.157 0.000 1.326 50 K HN 0.154 nan 8.250 nan 0.000 0.433 51 G N 1.357 110.255 108.800 0.164 0.000 2.159 51 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.256 51 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.256 51 G C 0.265 175.341 174.900 0.294 0.000 0.977 51 G CA 0.000 45.224 45.100 0.206 0.000 0.652 51 G HN 0.862 nan 8.290 nan 0.000 0.531 52 G N 0.263 109.165 108.800 0.170 0.000 2.476 52 G HA2 0.686 4.646 3.960 -0.000 0.000 0.286 52 G HA3 0.686 4.646 3.960 -0.000 0.000 0.286 52 G C -1.218 173.725 174.900 0.072 0.000 1.177 52 G CA -0.412 44.745 45.100 0.094 0.000 0.870 52 G HN 0.326 nan 8.290 nan 0.000 0.528 53 P HA 0.201 nan 4.420 nan 0.000 0.275 53 P C -0.157 177.076 177.300 -0.112 0.000 1.227 53 P CA -0.312 62.767 63.100 -0.034 0.000 0.781 53 P CB 1.094 32.773 31.700 -0.036 0.000 0.906 54 L N 5.235 126.315 121.223 -0.238 0.000 2.462 54 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 54 L C -1.160 175.343 176.870 -0.612 0.000 1.166 54 L CA -1.355 53.140 54.840 -0.576 0.000 0.880 54 L CB 0.240 41.705 42.059 -0.990 0.000 1.142 54 L HN 0.307 nan 8.230 nan 0.000 0.473 55 P HA 0.072 nan 4.420 nan 0.000 0.255 55 P C -0.805 176.373 177.300 -0.202 0.000 1.427 55 P CA 0.202 63.104 63.100 -0.331 0.000 0.863 55 P CB -0.331 31.205 31.700 -0.273 0.000 1.444 56 F N -2.792 116.994 119.950 -0.274 0.000 2.643 56 F HA 0.789 5.316 4.527 -0.000 0.000 0.314 56 F C -0.539 175.073 175.800 -0.314 0.000 1.096 56 F CA -2.420 55.390 58.000 -0.316 0.000 0.953 56 F CB 0.407 39.167 39.000 -0.399 0.000 1.345 56 F HN -0.201 nan 8.300 nan 0.000 0.468 57 A N 2.866 125.620 122.820 -0.110 0.000 2.548 57 A HA -0.017 4.303 4.320 -0.000 0.000 0.247 57 A C 0.851 178.361 177.584 -0.123 0.000 1.067 57 A CA -0.009 51.912 52.037 -0.194 0.000 0.757 57 A CB -0.342 18.543 19.000 -0.191 0.000 0.996 57 A HN 1.110 nan 8.150 nan 0.000 0.504 58 W N 2.787 123.851 121.300 -0.393 0.000 2.350 58 W HA -0.186 4.474 4.660 -0.000 0.000 0.289 58 W C 0.422 176.896 176.519 -0.075 0.000 1.215 58 W CA 1.940 59.123 57.345 -0.269 0.000 1.236 58 W CB -0.095 29.180 29.460 -0.309 0.000 1.130 58 W HN 0.841 nan 8.180 nan 0.000 0.541 59 D N 1.281 121.603 120.400 -0.131 0.000 2.190 59 D HA -0.249 4.391 4.640 -0.000 0.000 0.200 59 D C 2.002 178.406 176.300 0.175 0.000 0.992 59 D CA 2.262 56.233 54.000 -0.048 0.000 0.854 59 D CB -0.645 40.008 40.800 -0.245 0.000 0.936 59 D HN 0.527 nan 8.370 nan 0.000 0.462 60 I N -2.480 118.134 120.570 0.074 0.000 2.676 60 I HA -0.102 4.068 4.170 -0.000 0.000 0.259 60 I C 1.816 177.977 176.117 0.073 0.000 1.194 60 I CA 0.922 62.413 61.300 0.319 0.000 1.473 60 I CB -0.201 37.928 38.000 0.215 0.000 1.096 60 I HN -0.096 nan 8.210 nan 0.000 0.443 61 L N 1.012 121.986 121.223 -0.415 0.000 2.513 61 L HA 0.079 4.419 4.340 -0.000 0.000 0.222 61 L C 2.769 179.329 176.870 -0.516 0.000 1.096 61 L CA 0.749 55.190 54.840 -0.665 0.000 0.857 61 L CB -0.326 41.059 42.059 -1.124 0.000 1.026 61 L HN 0.361 nan 8.230 nan 0.000 0.469 62 S N 0.864 116.283 115.700 -0.470 0.000 2.370 62 S HA -0.071 4.399 4.470 -0.000 0.000 0.226 62 S C -0.727 173.927 174.600 0.089 0.000 1.033 62 S CA 0.871 59.026 58.200 -0.075 0.000 1.011 62 S CB -1.783 61.543 63.200 0.211 0.000 0.852 62 S HN 0.248 nan 8.310 nan 0.000 0.457 63 P HA 0.158 nan 4.420 nan 0.000 0.245 63 P C 0.654 178.002 177.300 0.081 0.000 1.212 63 P CA 0.463 63.575 63.100 0.019 0.000 0.774 63 P CB -0.023 31.637 31.700 -0.066 0.000 0.999 64 Q N -1.609 118.290 119.800 0.166 0.000 2.392 64 Q HA 0.082 4.422 4.340 -0.000 0.000 0.203 64 Q C 0.788 176.985 176.000 0.328 0.000 0.917 64 Q CA 0.236 56.245 55.803 0.344 0.000 0.939 64 Q CB -0.823 28.149 28.738 0.391 0.000 1.063 64 Q HN 0.261 nan 8.270 nan 0.000 0.516 70 I N 1.454 122.026 120.570 0.004 0.000 2.394 70 I HA 0.055 4.225 4.170 -0.000 0.000 0.251 70 I C -0.971 175.121 176.117 -0.042 0.000 1.136 70 I CA 0.468 61.758 61.300 -0.017 0.000 1.425 70 I CB -2.602 35.356 38.000 -0.070 0.000 1.079 70 I HN 0.356 nan 8.210 nan 0.000 0.425 71 P HA -0.148 nan 4.420 nan 0.000 0.223 71 P C 0.746 177.847 177.300 -0.333 0.000 1.144 71 P CA 1.125 64.054 63.100 -0.285 0.000 0.783 71 P CB -0.269 30.995 31.700 -0.727 0.000 0.771 72 F N -0.298 119.587 119.950 -0.107 0.000 2.894 72 F HA 0.211 4.738 4.527 -0.000 0.000 0.310 72 F C 0.465 176.255 175.800 -0.018 0.000 1.204 72 F CA 0.067 58.047 58.000 -0.034 0.000 1.290 72 F CB -0.639 38.380 39.000 0.033 0.000 1.317 72 F HN -0.314 nan 8.300 nan 0.000 0.545 73 T N 0.183 114.783 114.554 0.077 0.000 2.812 73 T HA 0.187 4.537 4.350 -0.000 0.000 0.282 73 T C -0.279 174.490 174.700 0.115 0.000 0.990 73 T CA -0.946 61.210 62.100 0.093 0.000 0.960 73 T CB 1.654 70.594 68.868 0.120 0.000 0.948 73 T HN 0.130 nan 8.240 nan 0.000 0.438 74 K N 3.378 123.817 120.400 0.064 0.000 2.336 74 K HA 0.186 4.506 4.320 -0.000 0.000 0.290 74 K C -1.192 175.419 176.600 0.018 0.000 1.067 74 K CA -0.156 56.175 56.287 0.075 0.000 0.962 74 K CB 0.146 32.680 32.500 0.056 0.000 1.008 74 K HN 0.533 nan 8.250 nan 0.000 0.467 75 Y N 4.906 125.210 120.300 0.007 0.000 2.330 75 Y HA 0.270 4.820 4.550 -0.000 0.000 0.336 75 Y C -1.748 174.160 175.900 0.014 0.000 1.036 75 Y CA -2.174 55.921 58.100 -0.008 0.000 1.125 75 Y CB 1.120 39.556 38.460 -0.042 0.000 1.194 75 Y HN 0.640 nan 8.280 nan 0.000 0.469 76 P HA 0.061 nan 4.420 nan 0.000 0.270 76 P C 0.246 177.604 177.300 0.097 0.000 1.223 76 P CA -0.089 63.055 63.100 0.072 0.000 0.785 76 P CB 0.812 32.530 31.700 0.029 0.000 0.923 77 E N 0.784 121.025 120.200 0.068 0.000 2.204 77 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 77 E C 0.743 177.370 176.600 0.044 0.000 0.990 77 E CA 1.280 57.714 56.400 0.056 0.000 0.821 77 E CB -0.187 29.536 29.700 0.038 0.000 0.750 77 E HN 0.599 nan 8.360 nan 0.000 0.477 78 D N 0.239 120.663 120.400 0.040 0.000 2.340 78 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 78 D C 0.463 176.780 176.300 0.029 0.000 1.039 78 D CA 0.128 54.147 54.000 0.031 0.000 0.866 78 D CB -0.061 40.755 40.800 0.028 0.000 0.913 78 D HN 0.120 nan 8.370 nan 0.000 0.523 79 I N 1.059 121.655 120.570 0.043 0.000 2.355 79 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 79 I C -2.446 173.689 176.117 0.030 0.000 0.999 79 I CA -2.519 58.797 61.300 0.026 0.000 1.163 79 I CB 1.818 39.819 38.000 0.001 0.000 1.316 79 I HN -0.400 nan 8.210 nan 0.000 0.454 80 P HA -0.063 nan 4.420 nan 0.000 0.261 80 P C -0.605 176.514 177.300 -0.303 0.000 1.183 80 P CA 0.064 63.099 63.100 -0.107 0.000 0.761 80 P CB 0.394 32.059 31.700 -0.059 0.000 0.785 81 D N 2.799 122.943 120.400 -0.427 0.000 2.453 81 D HA -0.006 4.634 4.640 -0.000 0.000 0.223 81 D C 0.841 176.859 176.300 -0.470 0.000 1.183 81 D CA -0.306 53.200 54.000 -0.822 0.000 0.933 81 D CB -0.046 40.389 40.800 -0.609 0.000 1.038 81 D HN 0.348 nan 8.370 nan 0.000 0.513 82 Y N 3.478 123.459 120.300 -0.531 0.000 2.114 82 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 82 Y C 1.773 177.449 175.900 -0.374 0.000 1.165 82 Y CA 1.718 59.608 58.100 -0.349 0.000 1.148 82 Y CB 0.066 38.354 38.460 -0.286 0.000 0.972 82 Y HN 0.270 nan 8.280 nan 0.000 0.504 83 V N 0.432 120.125 119.914 -0.368 0.000 2.379 83 V HA -0.246 3.873 4.120 -0.000 0.000 0.245 83 V C 2.234 178.161 176.094 -0.280 0.000 1.044 83 V CA 2.101 64.065 62.300 -0.560 0.000 1.036 83 V CB -0.465 30.930 31.823 -0.712 0.000 0.664 83 V HN 0.322 nan 8.190 nan 0.000 0.453 84 K N -0.365 119.924 120.400 -0.185 0.000 2.097 84 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 84 K C 2.228 178.863 176.600 0.059 0.000 1.049 84 K CA 1.401 57.694 56.287 0.010 0.000 0.933 84 K CB -0.174 32.260 32.500 -0.110 0.000 0.717 84 K HN 0.518 nan 8.250 nan 0.000 0.442 85 Q N 0.245 119.979 119.800 -0.110 0.000 2.226 85 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 85 Q C 2.134 178.054 176.000 -0.133 0.000 0.975 85 Q CA 1.647 57.380 55.803 -0.116 0.000 0.866 85 Q CB -0.045 28.575 28.738 -0.196 0.000 0.915 85 Q HN 0.343 nan 8.270 nan 0.000 0.440 86 S N -0.307 115.245 115.700 -0.248 0.000 2.447 86 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 86 S C 0.506 174.959 174.600 -0.244 0.000 1.006 86 S CA 0.194 58.201 58.200 -0.321 0.000 0.957 86 S CB -0.250 62.675 63.200 -0.458 0.000 0.773 86 S HN 0.118 nan 8.310 nan 0.000 0.507 87 F N 2.667 122.639 119.950 0.037 0.000 2.382 87 F HA 0.384 4.911 4.527 -0.000 0.000 0.331 87 F C -1.029 174.804 175.800 0.055 0.000 1.121 87 F CA -2.178 55.882 58.000 0.101 0.000 1.183 87 F CB 0.617 39.724 39.000 0.178 0.000 1.207 87 F HN -0.041 nan 8.300 nan 0.000 0.555 88 P HA -0.043 nan 4.420 nan 0.000 0.231 88 P C 0.748 178.196 177.300 0.248 0.000 1.168 88 P CA 0.919 64.221 63.100 0.337 0.000 0.779 88 P CB 0.211 32.026 31.700 0.190 0.000 0.844 89 E N 0.361 120.613 120.200 0.087 0.000 2.097 89 E HA 0.057 4.407 4.350 -0.000 0.000 0.196 89 E C 1.397 177.960 176.600 -0.063 0.000 1.000 89 E CA 1.613 58.021 56.400 0.013 0.000 0.804 89 E CB -0.765 28.920 29.700 -0.026 0.000 0.740 89 E HN 0.342 nan 8.360 nan 0.000 0.454 90 G N -0.800 107.808 108.800 -0.320 0.000 2.587 90 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.212 90 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.212 90 G C -0.508 174.240 174.900 -0.254 0.000 1.327 90 G CA -0.456 44.245 45.100 -0.666 0.000 0.898 90 G HN 0.423 nan 8.290 nan 0.000 0.551 91 F N -2.147 117.600 119.950 -0.338 0.000 2.779 91 F HA 0.904 5.431 4.527 -0.000 0.000 0.316 91 F C -0.065 175.735 175.800 -0.001 0.000 1.164 91 F CA -0.199 57.725 58.000 -0.126 0.000 0.924 91 F CB 1.248 40.201 39.000 -0.079 0.000 1.348 91 F HN 1.427 nan 8.300 nan 0.000 0.467 92 T N -0.953 113.599 114.554 -0.003 0.000 2.916 92 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 92 T C -1.479 173.321 174.700 0.166 0.000 1.055 92 T CA -0.601 61.405 62.100 -0.156 0.000 1.009 92 T CB 2.113 70.918 68.868 -0.106 0.000 1.118 92 T HN 1.236 nan 8.240 nan 0.000 0.497 93 W N 0.375 121.657 121.300 -0.029 0.000 2.844 93 W HA 0.771 5.431 4.660 -0.000 0.000 0.340 93 W C -1.381 175.055 176.519 -0.139 0.000 1.093 93 W CA -1.000 56.315 57.345 -0.050 0.000 1.212 93 W CB 1.030 30.483 29.460 -0.012 0.000 1.422 93 W HN 0.727 nan 8.180 nan 0.000 0.515 94 E N 2.353 122.638 120.200 0.142 0.000 2.210 94 E HA 0.438 4.788 4.350 -0.000 0.000 0.266 94 E C -1.073 175.556 176.600 0.048 0.000 0.883 94 E CA -0.972 55.451 56.400 0.039 0.000 0.761 94 E CB 3.232 32.901 29.700 -0.052 0.000 1.156 94 E HN 0.369 nan 8.360 nan 0.000 0.412 95 R N 3.659 124.197 120.500 0.063 0.000 2.561 95 R HA 0.487 4.827 4.340 -0.000 0.000 0.297 95 R C -1.319 174.878 176.300 -0.171 0.000 0.969 95 R CA -0.516 55.539 56.100 -0.075 0.000 0.879 95 R CB 0.954 31.235 30.300 -0.030 0.000 1.178 95 R HN 0.513 nan 8.270 nan 0.000 0.445 96 I N 5.210 125.647 120.570 -0.222 0.000 2.354 96 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 96 I C -0.216 175.718 176.117 -0.304 0.000 0.989 96 I CA -0.609 60.561 61.300 -0.217 0.000 1.188 96 I CB 1.905 39.813 38.000 -0.153 0.000 1.342 96 I HN 0.482 nan 8.210 nan 0.000 0.457 97 M N 6.152 125.573 119.600 -0.298 0.000 2.114 97 M HA 0.372 4.852 4.480 -0.000 0.000 0.332 97 M C -0.831 175.345 176.300 -0.208 0.000 1.014 97 M CA -0.404 54.689 55.300 -0.345 0.000 0.956 97 M CB 1.173 33.557 32.600 -0.359 0.000 1.551 97 M HN 0.403 nan 8.290 nan 0.000 0.427 98 N N 3.792 122.369 118.700 -0.206 0.000 2.558 98 N HA 0.377 5.117 4.740 -0.000 0.000 0.242 98 N C -1.311 174.116 175.510 -0.138 0.000 0.979 98 N CA -0.108 52.880 53.050 -0.104 0.000 0.931 98 N CB 0.795 39.250 38.487 -0.053 0.000 1.122 98 N HN 0.419 nan 8.380 nan 0.000 0.508 99 F N 0.926 120.863 119.950 -0.022 0.000 2.410 99 F HA 0.092 4.619 4.527 -0.000 0.000 0.334 99 F C 2.169 177.958 175.800 -0.019 0.000 1.134 99 F CA -0.519 57.441 58.000 -0.065 0.000 1.227 99 F CB 1.069 40.049 39.000 -0.033 0.000 1.194 99 F HN 0.455 nan 8.300 nan 0.000 0.571 100 E N -0.069 120.227 120.200 0.160 0.000 2.268 100 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 100 E C 0.563 177.290 176.600 0.212 0.000 0.995 100 E CA 1.292 57.790 56.400 0.163 0.000 0.836 100 E CB -0.390 29.397 29.700 0.144 0.000 0.763 100 E HN 0.682 nan 8.360 nan 0.000 0.491 101 D N -0.211 120.384 120.400 0.325 0.000 2.336 101 D HA 0.117 4.757 4.640 -0.000 0.000 0.228 101 D C 1.244 177.620 176.300 0.127 0.000 1.120 101 D CA 0.412 54.548 54.000 0.227 0.000 0.839 101 D CB 0.504 41.453 40.800 0.247 0.000 0.932 101 D HN 0.350 nan 8.370 nan 0.000 0.509 102 G N -0.610 108.254 108.800 0.107 0.000 2.213 102 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.226 102 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.226 102 G C 0.530 175.409 174.900 -0.036 0.000 0.992 102 G CA -0.027 45.093 45.100 0.033 0.000 0.632 102 G HN 0.805 nan 8.290 nan 0.000 0.511 103 A N 0.026 122.788 122.820 -0.097 0.000 2.477 103 A HA 0.641 4.961 4.320 -0.000 0.000 0.246 103 A C 0.243 177.737 177.584 -0.150 0.000 1.078 103 A CA 0.769 52.558 52.037 -0.413 0.000 0.770 103 A CB 0.894 19.172 19.000 -1.204 0.000 1.011 103 A HN 1.236 nan 8.150 nan 0.000 0.494 104 V N 1.928 121.716 119.914 -0.209 0.000 2.638 104 V HA 0.405 4.525 4.120 -0.000 0.000 0.306 104 V C -0.431 175.617 176.094 -0.076 0.000 1.052 104 V CA -0.567 61.691 62.300 -0.070 0.000 0.885 104 V CB 1.522 33.302 31.823 -0.072 0.000 0.999 104 V HN 1.053 nan 8.190 nan 0.000 0.424 105 C N 2.896 122.172 119.300 -0.040 0.000 2.455 105 C HA 0.823 5.283 4.460 -0.000 0.000 0.320 105 C C 0.427 175.264 174.990 -0.256 0.000 1.226 105 C CA -0.694 58.216 59.018 -0.179 0.000 1.569 105 C CB 1.526 29.168 27.740 -0.163 0.000 2.200 105 C HN 0.959 nan 8.230 nan 0.000 0.491 106 T N 0.034 114.401 114.554 -0.311 0.000 2.807 106 T HA 0.776 5.126 4.350 -0.000 0.000 0.279 106 T C -0.823 173.697 174.700 -0.301 0.000 0.993 106 T CA -0.489 61.462 62.100 -0.248 0.000 0.970 106 T CB 1.086 69.856 68.868 -0.165 0.000 0.950 106 T HN 0.486 nan 8.240 nan 0.000 0.441 107 V N 2.597 122.394 119.914 -0.195 0.000 2.638 107 V HA 0.803 4.923 4.120 -0.000 0.000 0.306 107 V C -0.089 175.925 176.094 -0.133 0.000 1.052 107 V CA -0.930 61.301 62.300 -0.114 0.000 0.885 107 V CB 1.823 33.703 31.823 0.095 0.000 0.999 107 V HN 1.216 nan 8.190 nan 0.000 0.424 108 S N 2.935 118.483 115.700 -0.254 0.000 2.526 108 S HA 0.782 5.252 4.470 -0.000 0.000 0.293 108 S C -0.930 173.280 174.600 -0.650 0.000 1.092 108 S CA -0.781 57.174 58.200 -0.409 0.000 0.980 108 S CB 1.983 65.040 63.200 -0.238 0.000 1.048 108 S HN 0.913 nan 8.310 nan 0.000 0.483 109 N N 0.788 118.899 118.700 -0.981 0.000 2.240 109 N HA 0.412 5.152 4.740 -0.000 0.000 0.302 109 N C -2.158 172.999 175.510 -0.589 0.000 1.106 109 N CA -0.529 51.939 53.050 -0.971 0.000 0.778 109 N CB 2.165 39.488 38.487 -1.940 0.000 1.431 109 N HN 0.739 nan 8.380 nan 0.000 0.479 110 D N 1.718 121.935 120.400 -0.305 0.000 2.391 110 D HA 0.314 4.954 4.640 -0.000 0.000 0.245 110 D C -1.252 175.000 176.300 -0.080 0.000 1.069 110 D CA -0.301 53.585 54.000 -0.189 0.000 0.831 110 D CB 1.477 42.251 40.800 -0.042 0.000 1.204 110 D HN 0.464 nan 8.370 nan 0.000 0.503 111 S N 1.675 117.246 115.700 -0.214 0.000 2.498 111 S HA 0.512 4.982 4.470 -0.000 0.000 0.317 111 S C -0.305 174.453 174.600 0.263 0.000 1.090 111 S CA -0.712 57.534 58.200 0.076 0.000 1.089 111 S CB 1.435 64.520 63.200 -0.192 0.000 0.997 111 S HN 0.548 nan 8.310 nan 0.000 0.470 112 S N 2.694 118.660 115.700 0.444 0.000 2.671 112 S HA 0.814 5.284 4.470 -0.000 0.000 0.299 112 S C -0.774 174.175 174.600 0.581 0.000 1.116 112 S CA -0.845 57.647 58.200 0.487 0.000 0.912 112 S CB 1.325 64.695 63.200 0.284 0.000 1.130 112 S HN 0.664 nan 8.310 nan 0.000 0.501 113 I N 0.541 121.387 120.570 0.459 0.000 2.545 113 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 113 I C -1.274 174.890 176.117 0.078 0.000 1.040 113 I CA -0.560 60.846 61.300 0.178 0.000 1.068 113 I CB 1.954 39.980 38.000 0.044 0.000 1.251 113 I HN 0.875 nan 8.210 nan 0.000 0.424 114 Q N 5.946 125.734 119.800 -0.021 0.000 2.533 114 Q HA 0.429 4.769 4.340 -0.000 0.000 0.251 114 Q C 0.179 176.140 176.000 -0.064 0.000 0.966 114 Q CA 0.291 56.088 55.803 -0.011 0.000 0.714 114 Q CB 1.358 30.111 28.738 0.024 0.000 1.284 114 Q HN 1.041 nan 8.270 nan 0.000 0.478 115 G N 3.820 112.579 108.800 -0.070 0.000 2.601 115 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.306 115 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.306 115 G C 0.451 175.257 174.900 -0.157 0.000 1.172 115 G CA 0.494 45.543 45.100 -0.084 0.000 0.966 115 G HN 0.658 nan 8.290 nan 0.000 0.542 116 N N 0.337 118.954 118.700 -0.139 0.000 2.270 116 N HA 0.238 4.978 4.740 -0.000 0.000 0.198 116 N C -0.301 175.082 175.510 -0.211 0.000 1.117 116 N CA 0.513 53.464 53.050 -0.165 0.000 0.845 116 N CB 0.079 38.520 38.487 -0.077 0.000 0.980 116 N HN 0.590 nan 8.380 nan 0.000 0.486 117 C N 0.931 120.091 119.300 -0.234 0.000 2.396 117 C HA 0.544 5.004 4.460 -0.000 0.000 0.321 117 C C -0.683 174.166 174.990 -0.235 0.000 1.233 117 C CA -0.840 58.081 59.018 -0.163 0.000 1.440 117 C CB -0.534 27.176 27.740 -0.050 0.000 2.110 117 C HN 0.106 nan 8.230 nan 0.000 0.473 118 F N 3.119 123.066 119.950 -0.005 0.000 2.375 118 F HA 0.507 5.034 4.527 -0.000 0.000 0.333 118 F C 1.043 176.719 175.800 -0.208 0.000 1.104 118 F CA 0.069 58.003 58.000 -0.111 0.000 1.149 118 F CB 1.427 40.312 39.000 -0.192 0.000 1.190 118 F HN 0.430 nan 8.300 nan 0.000 0.533 119 T N 2.596 117.178 114.554 0.046 0.000 2.809 119 T HA 0.415 4.765 4.350 -0.000 0.000 0.284 119 T C -1.450 173.242 174.700 -0.013 0.000 0.992 119 T CA -0.518 61.559 62.100 -0.039 0.000 0.957 119 T CB 0.295 69.217 68.868 0.090 0.000 0.942 119 T HN 0.133 nan 8.240 nan 0.000 0.439 120 Y N 2.017 122.358 120.300 0.069 0.000 2.331 120 Y HA 0.426 4.976 4.550 -0.000 0.000 0.338 120 Y C 0.418 176.267 175.900 -0.085 0.000 0.976 120 Y CA -1.405 56.703 58.100 0.014 0.000 1.137 120 Y CB 0.514 39.022 38.460 0.079 0.000 1.172 120 Y HN 0.658 nan 8.280 nan 0.000 0.478 121 H N 1.598 120.804 119.070 0.227 0.000 2.541 121 H HA 0.645 5.201 4.556 -0.000 0.000 0.316 121 H C -0.906 174.433 175.328 0.018 0.000 1.043 121 H CA -0.674 55.465 56.048 0.152 0.000 1.232 121 H CB 1.107 30.919 29.762 0.085 0.000 1.406 121 H HN 0.391 nan 8.280 nan 0.000 0.469 122 V N 4.585 124.590 119.914 0.152 0.000 2.540 122 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 122 V C -0.301 175.833 176.094 0.068 0.000 1.035 122 V CA -1.009 61.310 62.300 0.032 0.000 0.873 122 V CB 1.645 33.525 31.823 0.095 0.000 0.992 122 V HN 0.646 nan 8.190 nan 0.000 0.428 123 K N 4.095 124.498 120.400 0.005 0.000 2.274 123 K HA 0.535 4.855 4.320 -0.000 0.000 0.262 123 K C -1.319 175.336 176.600 0.093 0.000 0.961 123 K CA -0.353 55.954 56.287 0.034 0.000 0.833 123 K CB 2.484 34.974 32.500 -0.016 0.000 1.102 123 K HN 0.592 nan 8.250 nan 0.000 0.436 124 F N 1.163 121.111 119.950 -0.004 0.000 2.482 124 F HA 0.293 4.820 4.527 -0.000 0.000 0.331 124 F C -0.280 175.564 175.800 0.072 0.000 1.115 124 F CA -0.437 57.610 58.000 0.078 0.000 0.955 124 F CB 1.773 40.917 39.000 0.240 0.000 1.136 124 F HN 0.342 nan 8.300 nan 0.000 0.452 125 S N 4.204 119.715 115.700 -0.315 0.000 2.789 125 S HA 0.737 5.207 4.470 -0.000 0.000 0.286 125 S C -0.633 173.814 174.600 -0.255 0.000 1.153 125 S CA -0.301 57.823 58.200 -0.127 0.000 1.084 125 S CB 0.512 63.660 63.200 -0.086 0.000 1.036 125 S HN 1.078 nan 8.310 nan 0.000 0.484 126 G N 3.574 112.400 108.800 0.045 0.000 2.566 126 G HA2 0.741 4.701 3.960 -0.000 0.000 0.311 126 G HA3 0.741 4.701 3.960 -0.000 0.000 0.311 126 G C -1.258 173.792 174.900 0.250 0.000 1.322 126 G CA -0.718 44.505 45.100 0.205 0.000 0.969 126 G HN 0.970 nan 8.290 nan 0.000 0.490 127 L N -0.907 120.372 121.223 0.093 0.000 2.630 127 L HA 0.753 5.093 4.340 -0.000 0.000 0.258 127 L C 0.084 176.868 176.870 -0.143 0.000 1.072 127 L CA -1.300 53.577 54.840 0.061 0.000 0.885 127 L CB 1.062 43.147 42.059 0.044 0.000 1.502 127 L HN 0.394 nan 8.230 nan 0.000 0.406 128 N N -1.201 117.469 118.700 -0.049 0.000 2.776 128 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 128 N C -0.929 174.491 175.510 -0.150 0.000 1.112 128 N CA 0.989 53.987 53.050 -0.086 0.000 0.733 128 N CB -1.640 36.787 38.487 -0.100 0.000 1.097 128 N HN 0.597 nan 8.380 nan 0.000 0.558 129 F N 1.111 121.050 119.950 -0.018 0.000 2.472 129 F HA 0.251 4.778 4.527 -0.000 0.000 0.364 129 F C -1.354 174.424 175.800 -0.036 0.000 1.090 129 F CA -1.739 56.230 58.000 -0.052 0.000 1.188 129 F CB 0.336 39.274 39.000 -0.104 0.000 1.105 129 F HN -0.130 nan 8.300 nan 0.000 0.536 130 P HA -0.020 nan 4.420 nan 0.000 0.264 130 P C -1.812 175.519 177.300 0.051 0.000 1.193 130 P CA -0.897 62.239 63.100 0.061 0.000 0.763 130 P CB 0.275 31.994 31.700 0.031 0.000 0.810 131 P HA -0.180 nan 4.420 nan 0.000 0.216 131 P C 0.462 177.760 177.300 -0.003 0.000 1.150 131 P CA 1.611 64.725 63.100 0.023 0.000 0.837 131 P CB 0.107 31.821 31.700 0.024 0.000 0.786 132 N N -0.444 118.251 118.700 -0.010 0.000 2.268 132 N HA 0.107 4.847 4.740 -0.000 0.000 0.204 132 N C 1.080 176.558 175.510 -0.053 0.000 1.124 132 N CA 0.201 53.234 53.050 -0.028 0.000 0.838 132 N CB 0.093 38.568 38.487 -0.020 0.000 0.994 132 N HN 0.131 nan 8.380 nan 0.000 0.489 133 G N 1.023 109.787 108.800 -0.061 0.000 2.580 133 G HA2 0.246 4.206 3.960 -0.000 0.000 0.278 133 G HA3 0.246 4.206 3.960 -0.000 0.000 0.278 133 G C -1.498 173.289 174.900 -0.189 0.000 1.212 133 G CA -0.927 44.098 45.100 -0.124 0.000 0.939 133 G HN -0.062 nan 8.290 nan 0.000 0.513 134 P HA -0.070 nan 4.420 nan 0.000 0.218 134 P C 1.904 179.038 177.300 -0.276 0.000 1.149 134 P CA 0.346 63.246 63.100 -0.333 0.000 0.817 134 P CB 0.162 31.539 31.700 -0.537 0.000 0.785 135 V N -0.887 118.856 119.914 -0.286 0.000 2.283 135 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 135 V C 2.303 178.265 176.094 -0.219 0.000 1.039 135 V CA 1.638 63.773 62.300 -0.274 0.000 1.016 135 V CB -0.991 30.562 31.823 -0.449 0.000 0.650 135 V HN 0.061 nan 8.190 nan 0.000 0.449 136 M N -0.574 118.924 119.600 -0.170 0.000 2.394 136 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 136 M C 1.887 178.132 176.300 -0.093 0.000 1.073 136 M CA 1.233 56.472 55.300 -0.100 0.000 1.111 136 M CB -0.937 31.634 32.600 -0.048 0.000 1.401 136 M HN 0.330 nan 8.290 nan 0.000 0.448 137 Q N 0.675 120.410 119.800 -0.108 0.000 2.360 137 Q HA 0.104 4.444 4.340 -0.000 0.000 0.202 137 Q C -0.101 175.831 176.000 -0.113 0.000 0.915 137 Q CA 0.070 55.815 55.803 -0.097 0.000 0.943 137 Q CB 0.118 28.802 28.738 -0.090 0.000 1.064 137 Q HN 0.463 nan 8.270 nan 0.000 0.511 138 K N 0.985 121.299 120.400 -0.144 0.000 3.419 138 K HA -0.161 4.159 4.320 -0.000 0.000 0.272 138 K C 0.184 176.697 176.600 -0.144 0.000 0.973 138 K CA 0.278 56.465 56.287 -0.167 0.000 0.749 138 K CB -0.531 31.864 32.500 -0.175 0.000 1.403 138 K HN -0.007 nan 8.250 nan 0.000 0.456 139 K N -0.075 120.236 120.400 -0.147 0.000 2.387 139 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 139 K C 0.667 177.192 176.600 -0.124 0.000 1.030 139 K CA 0.429 56.642 56.287 -0.123 0.000 1.099 139 K CB 0.877 33.305 32.500 -0.119 0.000 0.863 139 K HN 0.572 nan 8.250 nan 0.000 0.529 140 T N -1.136 113.330 114.554 -0.145 0.000 2.913 140 T HA 0.319 4.669 4.350 -0.000 0.000 0.287 140 T C 0.362 174.983 174.700 -0.132 0.000 1.008 140 T CA -0.489 61.526 62.100 -0.141 0.000 1.067 140 T CB 1.452 70.217 68.868 -0.171 0.000 0.996 140 T HN 0.038 nan 8.240 nan 0.000 0.513 141 Q N 1.002 120.733 119.800 -0.116 0.000 2.366 141 Q HA 0.477 4.817 4.340 -0.000 0.000 0.356 141 Q C 0.348 176.316 176.000 -0.054 0.000 0.866 141 Q CA -0.595 55.167 55.803 -0.069 0.000 1.109 141 Q CB 0.863 29.574 28.738 -0.044 0.000 1.361 141 Q HN 1.338 nan 8.270 nan 0.000 0.404 142 G N 0.379 109.115 108.800 -0.106 0.000 2.699 142 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 142 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 142 G C -1.175 173.662 174.900 -0.106 0.000 1.301 142 G CA -1.122 43.943 45.100 -0.059 0.000 0.816 142 G HN 0.253 nan 8.290 nan 0.000 0.595 143 W N 0.967 122.318 121.300 0.085 0.000 2.261 143 W HA 0.549 5.209 4.660 -0.000 0.000 0.323 143 W C 0.964 177.517 176.519 0.057 0.000 1.243 143 W CA -0.492 56.891 57.345 0.063 0.000 1.210 143 W CB 0.706 30.179 29.460 0.022 0.000 1.149 143 W HN 0.485 nan 8.180 nan 0.000 0.562 144 E N 3.541 123.927 120.200 0.311 0.000 2.398 144 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 144 E C -1.868 174.824 176.600 0.154 0.000 1.046 144 E CA -1.426 55.098 56.400 0.206 0.000 0.908 144 E CB -0.148 29.663 29.700 0.186 0.000 0.963 144 E HN 0.029 nan 8.360 nan 0.000 0.431 145 P HA -0.067 nan 4.420 nan 0.000 0.265 145 P C -0.455 176.852 177.300 0.012 0.000 1.187 145 P CA 0.327 63.455 63.100 0.048 0.000 0.766 145 P CB 0.494 32.217 31.700 0.038 0.000 0.820 146 S N 0.640 116.321 115.700 -0.032 0.000 2.671 146 S HA 0.715 5.185 4.470 -0.000 0.000 0.299 146 S C -0.675 173.890 174.600 -0.059 0.000 1.116 146 S CA -0.825 57.334 58.200 -0.068 0.000 0.912 146 S CB 1.791 64.890 63.200 -0.167 0.000 1.130 146 S HN 0.351 nan 8.310 nan 0.000 0.501 147 S N 0.162 115.834 115.700 -0.047 0.000 2.776 147 S HA 0.355 4.825 4.470 -0.000 0.000 0.284 147 S C -1.313 173.301 174.600 0.022 0.000 1.160 147 S CA -0.485 57.712 58.200 -0.004 0.000 1.051 147 S CB 0.779 63.978 63.200 -0.002 0.000 1.037 147 S HN 0.752 nan 8.310 nan 0.000 0.485 148 E N 3.499 123.694 120.200 -0.009 0.000 2.167 148 E HA 0.239 4.589 4.350 -0.000 0.000 0.284 148 E C -0.177 176.351 176.600 -0.119 0.000 1.016 148 E CA -0.740 55.614 56.400 -0.077 0.000 0.817 148 E CB 0.647 30.275 29.700 -0.119 0.000 1.080 148 E HN 0.471 nan 8.360 nan 0.000 0.397 149 R N 5.308 125.693 120.500 -0.192 0.000 2.298 149 R HA 0.255 4.595 4.340 -0.000 0.000 0.310 149 R C -1.219 174.772 176.300 -0.514 0.000 1.068 149 R CA -0.085 55.698 56.100 -0.528 0.000 0.957 149 R CB -0.096 30.002 30.300 -0.336 0.000 1.003 149 R HN 0.559 nan 8.270 nan 0.000 0.454 150 L N 6.463 127.216 121.223 -0.784 0.000 2.386 150 L HA 0.619 4.959 4.340 -0.000 0.000 0.271 150 L C -0.663 175.895 176.870 -0.520 0.000 0.993 150 L CA -0.892 53.564 54.840 -0.641 0.000 0.819 150 L CB 1.674 43.228 42.059 -0.842 0.000 1.294 150 L HN 0.635 nan 8.230 nan 0.000 0.414 151 F N 0.953 120.664 119.950 -0.397 0.000 2.713 151 F HA 0.905 5.432 4.527 -0.000 0.000 0.311 151 F C -0.996 174.741 175.800 -0.106 0.000 1.141 151 F CA -1.160 56.725 58.000 -0.191 0.000 0.939 151 F CB 1.303 40.254 39.000 -0.081 0.000 1.325 151 F HN 0.426 nan 8.300 nan 0.000 0.453 152 A N 2.447 125.277 122.820 0.017 0.000 2.301 152 A HA 0.852 5.172 4.320 -0.000 0.000 0.312 152 A C -0.615 176.979 177.584 0.017 0.000 1.182 152 A CA -0.760 51.227 52.037 -0.084 0.000 0.826 152 A CB 0.950 19.966 19.000 0.028 0.000 1.134 152 A HN 0.961 nan 8.150 nan 0.000 0.501 153 R N 1.758 122.200 120.500 -0.095 0.000 2.522 153 R HA 0.468 4.808 4.340 -0.000 0.000 0.273 153 R C 0.374 176.664 176.300 -0.016 0.000 1.133 153 R CA 0.390 56.499 56.100 0.015 0.000 0.969 153 R CB 1.113 31.467 30.300 0.090 0.000 1.235 153 R HN 2.001 nan 8.270 nan 0.000 0.433 154 G N 2.097 110.911 108.800 0.023 0.000 2.225 154 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 154 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 154 G C 0.807 175.724 174.900 0.029 0.000 1.024 154 G CA 0.767 45.880 45.100 0.022 0.000 0.784 154 G HN 1.688 nan 8.290 nan 0.000 0.507 155 G N -2.053 106.773 108.800 0.043 0.000 2.184 155 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 155 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 155 G C 0.353 175.338 174.900 0.142 0.000 0.975 155 G CA 1.174 46.331 45.100 0.095 0.000 0.642 155 G HN 1.096 nan 8.290 nan 0.000 0.536 156 M N -0.413 119.188 119.600 0.001 0.000 2.537 156 M HA 0.713 5.193 4.480 -0.000 0.000 0.324 156 M C -0.307 175.741 176.300 -0.420 0.000 1.187 156 M CA -1.065 54.163 55.300 -0.120 0.000 0.993 156 M CB 2.000 34.545 32.600 -0.091 0.000 1.666 156 M HN 0.078 nan 8.290 nan 0.000 0.461 157 L N 2.793 123.590 121.223 -0.711 0.000 2.272 157 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 157 L C -1.372 175.288 176.870 -0.350 0.000 1.032 157 L CA -0.116 54.334 54.840 -0.650 0.000 0.810 157 L CB 0.747 42.260 42.059 -0.910 0.000 1.205 157 L HN 0.507 nan 8.230 nan 0.000 0.422 158 I N 4.741 124.979 120.570 -0.553 0.000 2.378 158 I HA 0.623 4.793 4.170 -0.000 0.000 0.291 158 I C 0.550 176.431 176.117 -0.393 0.000 0.992 158 I CA -0.027 60.960 61.300 -0.521 0.000 1.154 158 I CB 1.729 39.285 38.000 -0.740 0.000 1.315 158 I HN 0.689 nan 8.210 nan 0.000 0.448 159 G N 5.065 113.749 108.800 -0.194 0.000 2.415 159 G HA2 0.544 4.504 3.960 -0.000 0.000 0.327 159 G HA3 0.544 4.504 3.960 -0.000 0.000 0.327 159 G C -0.900 173.916 174.900 -0.140 0.000 1.182 159 G CA -0.531 44.495 45.100 -0.124 0.000 0.924 159 G HN 0.507 nan 8.290 nan 0.000 0.470 160 N N 1.349 119.959 118.700 -0.149 0.000 2.296 160 N HA 0.346 5.086 4.740 -0.000 0.000 0.294 160 N C -1.480 173.883 175.510 -0.246 0.000 1.033 160 N CA -0.644 52.290 53.050 -0.193 0.000 0.839 160 N CB 2.509 40.881 38.487 -0.192 0.000 1.395 160 N HN 0.448 nan 8.380 nan 0.000 0.479 161 N N 1.521 120.046 118.700 -0.293 0.000 2.310 161 N HA 0.357 5.097 4.740 -0.000 0.000 0.292 161 N C -1.581 173.698 175.510 -0.385 0.000 1.049 161 N CA -0.405 52.464 53.050 -0.302 0.000 0.849 161 N CB 1.171 39.487 38.487 -0.285 0.000 1.532 161 N HN 0.324 nan 8.380 nan 0.000 0.479 162 F N 3.485 123.368 119.950 -0.111 0.000 2.377 162 F HA 0.357 4.884 4.527 -0.000 0.000 0.360 162 F C 0.913 176.623 175.800 -0.151 0.000 1.147 162 F CA -0.461 57.476 58.000 -0.105 0.000 1.170 162 F CB 0.485 39.447 39.000 -0.063 0.000 1.339 162 F HN 0.139 nan 8.300 nan 0.000 0.552 163 M N 2.528 122.089 119.600 -0.066 0.000 2.368 163 M HA 0.708 5.188 4.480 -0.000 0.000 0.311 163 M C -0.194 176.190 176.300 0.141 0.000 1.168 163 M CA -0.519 54.720 55.300 -0.102 0.000 1.044 163 M CB 1.741 34.014 32.600 -0.544 0.000 1.506 163 M HN 0.479 nan 8.290 nan 0.000 0.475 164 A N 2.399 125.394 122.820 0.291 0.000 2.488 164 A HA 0.708 5.028 4.320 -0.000 0.000 0.295 164 A C -1.370 176.385 177.584 0.285 0.000 1.045 164 A CA -0.685 51.512 52.037 0.267 0.000 0.703 164 A CB 1.215 20.316 19.000 0.168 0.000 1.271 164 A HN 0.785 nan 8.150 nan 0.000 0.400 165 L N 2.258 123.529 121.223 0.080 0.000 2.312 165 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 165 L C 0.361 177.246 176.870 0.024 0.000 1.070 165 L CA -0.470 54.296 54.840 -0.124 0.000 0.805 165 L CB 1.467 43.355 42.059 -0.286 0.000 1.174 165 L HN 0.693 nan 8.230 nan 0.000 0.434 166 K N 3.736 124.106 120.400 -0.050 0.000 2.270 166 K HA 0.445 4.765 4.320 -0.000 0.000 0.276 166 K C -0.833 175.695 176.600 -0.121 0.000 1.023 166 K CA -0.203 55.997 56.287 -0.146 0.000 0.955 166 K CB 0.808 33.241 32.500 -0.112 0.000 0.975 166 K HN 0.405 nan 8.250 nan 0.000 0.471 167 L N 1.935 123.074 121.223 -0.141 0.000 2.331 167 L HA 0.256 4.596 4.340 -0.000 0.000 0.275 167 L C 0.413 177.230 176.870 -0.088 0.000 1.022 167 L CA -0.758 54.026 54.840 -0.094 0.000 0.812 167 L CB 1.563 43.582 42.059 -0.068 0.000 1.257 167 L HN 0.666 nan 8.230 nan 0.000 0.435 168 E N 1.532 121.688 120.200 -0.074 0.000 2.480 168 E HA 0.113 4.463 4.350 -0.000 0.000 0.258 168 E C 0.929 177.498 176.600 -0.051 0.000 0.984 168 E CA 0.968 57.334 56.400 -0.057 0.000 0.930 168 E CB 0.364 30.032 29.700 -0.053 0.000 0.936 168 E HN 0.806 nan 8.360 nan 0.000 0.466 169 G N 2.711 111.486 108.800 -0.042 0.000 2.176 169 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 169 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 169 G C 0.515 175.392 174.900 -0.037 0.000 0.979 169 G CA -0.054 45.026 45.100 -0.034 0.000 0.641 169 G HN 1.475 nan 8.290 nan 0.000 0.530 170 G N -1.826 106.940 108.800 -0.056 0.000 2.570 170 G HA2 0.574 4.534 3.960 -0.000 0.000 0.686 170 G HA3 0.574 4.534 3.960 -0.000 0.000 0.686 170 G C 0.923 175.774 174.900 -0.081 0.000 1.257 170 G CA 0.981 46.039 45.100 -0.069 0.000 0.846 170 G HN 2.644 nan 8.290 nan 0.000 0.627 171 G N -0.491 108.243 108.800 -0.111 0.000 2.712 171 G HA2 0.419 4.378 3.960 -0.000 0.000 0.683 171 G HA3 0.419 4.378 3.960 -0.000 0.000 0.683 171 G C -0.641 174.126 174.900 -0.222 0.000 1.320 171 G CA 0.503 45.565 45.100 -0.064 0.000 0.847 171 G HN 2.013 nan 8.290 nan 0.000 0.553 172 H N -1.482 117.629 119.070 0.068 0.000 2.747 172 H HA 0.646 5.202 4.556 -0.000 0.000 0.371 172 H C -0.966 174.469 175.328 0.177 0.000 1.161 172 H CA -0.436 55.670 56.048 0.097 0.000 1.167 172 H CB 1.910 31.715 29.762 0.073 0.000 1.732 172 H HN 0.738 nan 8.280 nan 0.000 0.544 173 Y N 2.805 123.201 120.300 0.161 0.000 2.338 173 Y HA 0.391 4.941 4.550 -0.000 0.000 0.328 173 Y C -1.570 174.462 175.900 0.220 0.000 0.965 173 Y CA -1.074 57.120 58.100 0.157 0.000 1.208 173 Y CB 0.327 38.850 38.460 0.105 0.000 1.132 173 Y HN 0.489 nan 8.280 nan 0.000 0.469 174 L N 6.050 127.266 121.223 -0.013 0.000 2.375 174 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 174 L C -0.327 176.450 176.870 -0.154 0.000 1.107 174 L CA -0.708 54.115 54.840 -0.028 0.000 0.806 174 L CB 1.186 43.268 42.059 0.039 0.000 1.146 174 L HN 0.761 nan 8.230 nan 0.000 0.447 175 C N 2.719 121.975 119.300 -0.073 0.000 2.642 175 C HA 0.288 4.748 4.460 -0.000 0.000 0.344 175 C C -0.299 174.671 174.990 -0.033 0.000 1.110 175 C CA -0.609 58.281 59.018 -0.213 0.000 1.298 175 C CB 1.441 28.908 27.740 -0.455 0.000 1.827 175 C HN 0.928 nan 8.230 nan 0.000 0.467 176 E N 3.756 123.942 120.200 -0.024 0.000 2.227 176 E HA 0.500 4.850 4.350 -0.000 0.000 0.282 176 E C -1.332 175.329 176.600 0.102 0.000 1.015 176 E CA -0.326 56.080 56.400 0.011 0.000 0.823 176 E CB 0.665 30.357 29.700 -0.013 0.000 1.081 176 E HN 0.544 nan 8.360 nan 0.000 0.396 177 F N 3.356 123.134 119.950 -0.288 0.000 2.420 177 F HA 0.369 4.896 4.527 -0.000 0.000 0.342 177 F C 0.365 176.003 175.800 -0.270 0.000 1.113 177 F CA -0.836 56.994 58.000 -0.283 0.000 1.059 177 F CB 1.461 40.276 39.000 -0.308 0.000 1.128 177 F HN 0.297 nan 8.300 nan 0.000 0.475 178 K N 2.503 122.825 120.400 -0.130 0.000 2.535 178 K HA 0.514 4.834 4.320 -0.000 0.000 0.253 178 K C -1.443 175.025 176.600 -0.220 0.000 0.953 178 K CA -0.311 55.881 56.287 -0.159 0.000 0.863 178 K CB 1.099 33.515 32.500 -0.140 0.000 1.111 178 K HN 0.688 nan 8.250 nan 0.000 0.431 179 T N 2.380 116.771 114.554 -0.272 0.000 2.792 179 T HA 0.291 4.641 4.350 -0.000 0.000 0.280 179 T C -0.665 173.676 174.700 -0.598 0.000 0.990 179 T CA -0.565 61.263 62.100 -0.453 0.000 0.960 179 T CB 1.615 70.112 68.868 -0.618 0.000 0.939 179 T HN 0.402 nan 8.240 nan 0.000 0.439 180 T N 3.545 117.799 114.554 -0.500 0.000 2.758 180 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 180 T C -0.908 173.570 174.700 -0.369 0.000 0.981 180 T CA -0.495 61.368 62.100 -0.395 0.000 0.965 180 T CB 0.170 68.919 68.868 -0.199 0.000 0.927 180 T HN 0.422 nan 8.240 nan 0.000 0.448 181 Y N 2.178 122.463 120.300 -0.024 0.000 2.335 181 Y HA 0.454 5.004 4.550 -0.000 0.000 0.339 181 Y C 0.745 176.758 175.900 0.189 0.000 0.987 181 Y CA -0.997 57.191 58.100 0.148 0.000 1.140 181 Y CB 1.043 39.520 38.460 0.028 0.000 1.173 181 Y HN 0.357 nan 8.280 nan 0.000 0.486 182 K N 2.880 123.555 120.400 0.458 0.000 2.527 182 K HA 0.645 4.965 4.320 -0.000 0.000 0.240 182 K C -0.479 176.328 176.600 0.344 0.000 0.989 182 K CA -0.616 55.876 56.287 0.341 0.000 0.985 182 K CB 1.402 34.003 32.500 0.168 0.000 1.221 182 K HN 0.760 nan 8.250 nan 0.000 0.458 183 A N 2.388 125.390 122.820 0.303 0.000 2.483 183 A HA 0.051 4.371 4.320 -0.000 0.000 0.238 183 A C 0.491 178.080 177.584 0.008 0.000 1.070 183 A CA 0.059 52.094 52.037 -0.003 0.000 0.770 183 A CB 0.241 18.985 19.000 -0.426 0.000 1.008 183 A HN 0.758 nan 8.150 nan 0.000 0.497 184 K N 0.312 120.692 120.400 -0.033 0.000 2.458 184 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 184 K C 0.056 176.633 176.600 -0.038 0.000 1.024 184 K CA 0.664 56.936 56.287 -0.025 0.000 1.108 184 K CB -0.131 32.351 32.500 -0.030 0.000 0.846 184 K HN 0.757 nan 8.250 nan 0.000 0.518 185 K N -0.157 120.205 120.400 -0.065 0.000 2.556 185 K HA 0.367 4.687 4.320 -0.000 0.000 0.274 185 K C -3.151 173.404 176.600 -0.075 0.000 0.966 185 K CA -1.953 54.300 56.287 -0.057 0.000 0.865 185 K CB 1.272 33.737 32.500 -0.057 0.000 1.444 185 K HN -0.319 nan 8.250 nan 0.000 0.433 186 P HA 0.019 nan 4.420 nan 0.000 0.268 186 P C -0.335 176.919 177.300 -0.077 0.000 1.204 186 P CA -0.372 62.703 63.100 -0.041 0.000 0.768 186 P CB 0.883 32.574 31.700 -0.015 0.000 0.842 187 V N -0.135 119.721 119.914 -0.098 0.000 3.158 187 V HA 0.542 4.662 4.120 -0.000 0.000 0.311 187 V C -0.116 175.947 176.094 -0.051 0.000 1.181 187 V CA -1.473 60.750 62.300 -0.128 0.000 1.054 187 V CB 1.861 33.505 31.823 -0.298 0.000 1.085 187 V HN 0.385 nan 8.190 nan 0.000 0.446 188 K N 2.096 122.468 120.400 -0.048 0.000 2.349 188 K HA 0.352 4.672 4.320 -0.000 0.000 0.288 188 K C -0.407 176.212 176.600 0.031 0.000 1.058 188 K CA -0.488 55.795 56.287 -0.007 0.000 0.953 188 K CB 0.527 33.018 32.500 -0.016 0.000 0.997 188 K HN 0.678 nan 8.250 nan 0.000 0.477 189 M N 6.344 125.984 119.600 0.067 0.000 2.180 189 M HA 0.251 4.731 4.480 -0.000 0.000 0.358 189 M C -1.939 174.406 176.300 0.075 0.000 1.233 189 M CA -2.647 52.718 55.300 0.109 0.000 1.114 189 M CB 0.334 32.996 32.600 0.102 0.000 1.594 189 M HN 0.517 nan 8.290 nan 0.000 0.467 190 P HA 0.312 nan 4.420 nan 0.000 0.276 190 P C 0.127 177.499 177.300 0.121 0.000 1.252 190 P CA -0.281 62.850 63.100 0.052 0.000 0.802 190 P CB 0.628 32.329 31.700 0.002 0.000 1.035 191 G N -0.355 108.522 108.800 0.129 0.000 2.563 191 G HA2 0.151 4.111 3.960 -0.000 0.000 0.283 191 G HA3 0.151 4.111 3.960 -0.000 0.000 0.283 191 G C -1.031 174.063 174.900 0.323 0.000 1.309 191 G CA -0.550 44.668 45.100 0.197 0.000 1.022 191 G HN 0.464 nan 8.290 nan 0.000 0.501 192 Y N 2.275 122.669 120.300 0.156 0.000 2.650 192 Y HA 0.249 4.799 4.550 -0.000 0.000 0.331 192 Y C 1.017 176.995 175.900 0.129 0.000 1.165 192 Y CA 0.711 58.873 58.100 0.103 0.000 1.473 192 Y CB -0.167 38.311 38.460 0.030 0.000 1.224 192 Y HN 0.687 nan 8.280 nan 0.000 0.533 193 H N 3.201 122.072 119.070 -0.332 0.000 2.905 193 H HA 0.408 4.964 4.556 -0.000 0.000 0.280 193 H C -2.070 172.943 175.328 -0.525 0.000 1.445 193 H CA -1.115 54.801 56.048 -0.221 0.000 1.165 193 H CB 0.855 30.595 29.762 -0.037 0.000 1.857 193 H HN 0.510 nan 8.280 nan 0.000 0.567 194 Y N -0.672 119.553 120.300 -0.124 0.000 2.545 194 Y HA 0.516 5.066 4.550 -0.000 0.000 0.348 194 Y C -0.438 175.382 175.900 -0.133 0.000 1.002 194 Y CA -0.984 57.002 58.100 -0.189 0.000 1.039 194 Y CB 2.688 41.085 38.460 -0.105 0.000 1.271 194 Y HN 0.411 nan 8.280 nan 0.000 0.467 195 V N 3.152 123.055 119.914 -0.017 0.000 2.407 195 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 195 V C -0.895 175.176 176.094 -0.039 0.000 1.018 195 V CA -0.976 61.286 62.300 -0.065 0.000 0.842 195 V CB 1.322 33.076 31.823 -0.115 0.000 0.996 195 V HN 0.687 nan 8.190 nan 0.000 0.426 196 D N 4.802 125.180 120.400 -0.037 0.000 2.210 196 D HA 0.542 5.182 4.640 -0.000 0.000 0.249 196 D C -0.059 176.216 176.300 -0.041 0.000 1.078 196 D CA -0.218 53.761 54.000 -0.036 0.000 0.875 196 D CB 1.905 42.685 40.800 -0.033 0.000 1.175 196 D HN 0.386 nan 8.370 nan 0.000 0.440 197 R N 1.029 121.503 120.500 -0.043 0.000 2.795 197 R HA 0.428 4.768 4.340 -0.000 0.000 0.275 197 R C -0.481 175.810 176.300 -0.015 0.000 0.981 197 R CA -0.876 55.202 56.100 -0.037 0.000 0.917 197 R CB 2.687 32.945 30.300 -0.070 0.000 1.202 197 R HN 0.233 nan 8.270 nan 0.000 0.469 198 K N 3.580 123.986 120.400 0.009 0.000 2.545 198 K HA 0.358 4.678 4.320 -0.000 0.000 0.252 198 K C -1.713 174.922 176.600 0.058 0.000 0.948 198 K CA -0.475 55.836 56.287 0.039 0.000 0.827 198 K CB 1.307 33.833 32.500 0.043 0.000 1.128 198 K HN 0.499 nan 8.250 nan 0.000 0.429 199 L N 4.480 125.755 121.223 0.086 0.000 2.343 199 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 199 L C -1.479 175.499 176.870 0.180 0.000 0.996 199 L CA -0.474 54.439 54.840 0.123 0.000 0.831 199 L CB 1.331 43.453 42.059 0.105 0.000 1.232 199 L HN 0.721 nan 8.230 nan 0.000 0.413 200 D N 3.892 124.392 120.400 0.166 0.000 2.646 200 D HA 0.270 4.910 4.640 -0.000 0.000 0.245 200 D C -0.632 175.781 176.300 0.189 0.000 1.099 200 D CA -0.253 53.849 54.000 0.171 0.000 0.849 200 D CB 3.158 44.034 40.800 0.126 0.000 1.448 200 D HN 0.127 nan 8.370 nan 0.000 0.489 201 V N 2.349 122.392 119.914 0.215 0.000 2.415 201 V HA 0.074 4.194 4.120 -0.000 0.000 0.267 201 V C 1.664 177.859 176.094 0.168 0.000 1.042 201 V CA 0.319 62.749 62.300 0.217 0.000 1.000 201 V CB 0.637 32.616 31.823 0.259 0.000 1.015 201 V HN 0.718 nan 8.190 nan 0.000 0.478 202 T N 0.860 115.489 114.554 0.125 0.000 3.037 202 T HA 0.171 4.521 4.350 -0.000 0.000 0.252 202 T C 0.687 175.414 174.700 0.046 0.000 1.073 202 T CA 0.032 62.180 62.100 0.081 0.000 1.091 202 T CB 0.182 69.084 68.868 0.058 0.000 0.935 202 T HN 0.489 nan 8.240 nan 0.000 0.488 203 N N 0.855 119.583 118.700 0.046 0.000 2.710 203 N HA 0.426 5.166 4.740 -0.000 0.000 0.257 203 N C -1.861 173.639 175.510 -0.016 0.000 1.327 203 N CA -0.539 52.484 53.050 -0.045 0.000 0.861 203 N CB 2.331 40.773 38.487 -0.075 0.000 1.532 203 N HN 0.724 nan 8.380 nan 0.000 0.499 204 H N -1.863 117.098 119.070 -0.181 0.000 2.969 204 H HA 0.444 5.000 4.556 -0.000 0.000 0.304 204 H C -1.025 174.106 175.328 -0.329 0.000 1.400 204 H CA -1.002 54.867 56.048 -0.299 0.000 1.182 204 H CB 0.202 29.712 29.762 -0.421 0.000 1.865 204 H HN 0.505 nan 8.280 nan 0.000 0.512 205 N N 0.164 118.716 118.700 -0.247 0.000 2.448 205 N HA 0.205 4.945 4.740 -0.000 0.000 0.274 205 N C 0.343 175.710 175.510 -0.237 0.000 1.239 205 N CA -0.806 52.097 53.050 -0.245 0.000 0.982 205 N CB 0.865 39.249 38.487 -0.171 0.000 1.199 205 N HN 0.780 nan 8.380 nan 0.000 0.576 206 K N -1.240 119.049 120.400 -0.184 0.000 2.152 206 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 206 K C 0.023 176.547 176.600 -0.127 0.000 1.048 206 K CA 1.837 58.039 56.287 -0.143 0.000 0.933 206 K CB -0.237 32.211 32.500 -0.087 0.000 0.721 206 K HN 0.738 nan 8.250 nan 0.000 0.447 207 D N -1.637 118.704 120.400 -0.100 0.000 2.402 207 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 207 D C -0.482 175.864 176.300 0.077 0.000 1.128 207 D CA -0.514 53.489 54.000 0.005 0.000 0.833 207 D CB -0.321 40.472 40.800 -0.011 0.000 0.971 207 D HN 0.195 nan 8.370 nan 0.000 0.503 208 Y N 0.082 120.315 120.300 -0.111 0.000 4.324 208 Y HA -0.317 4.233 4.550 -0.000 0.000 0.224 208 Y C 1.744 177.479 175.900 -0.275 0.000 1.113 208 Y CA 1.000 58.964 58.100 -0.226 0.000 1.887 208 Y CB -2.726 35.573 38.460 -0.268 0.000 1.602 208 Y HN 0.306 nan 8.280 nan 0.000 0.654 209 T N -5.335 109.161 114.554 -0.095 0.000 3.085 209 T HA 0.217 4.567 4.350 -0.000 0.000 0.263 209 T C 0.636 175.251 174.700 -0.141 0.000 1.127 209 T CA 0.848 62.890 62.100 -0.097 0.000 1.103 209 T CB 0.261 69.098 68.868 -0.050 0.000 0.921 209 T HN 0.215 nan 8.240 nan 0.000 0.510 210 S N 0.417 116.008 115.700 -0.181 0.000 2.532 210 S HA 0.707 5.177 4.470 -0.000 0.000 0.299 210 S C -0.993 173.449 174.600 -0.264 0.000 1.105 210 S CA -0.725 57.358 58.200 -0.196 0.000 1.018 210 S CB 2.252 65.371 63.200 -0.136 0.000 1.021 210 S HN 0.229 nan 8.310 nan 0.000 0.483 211 V N 2.414 122.136 119.914 -0.321 0.000 2.888 211 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 211 V C -0.553 175.444 176.094 -0.162 0.000 1.114 211 V CA -0.731 61.364 62.300 -0.341 0.000 0.940 211 V CB 2.096 33.393 31.823 -0.878 0.000 1.021 211 V HN 0.877 nan 8.190 nan 0.000 0.426 212 E N 2.693 122.856 120.200 -0.062 0.000 2.187 212 E HA 0.611 4.961 4.350 -0.000 0.000 0.268 212 E C -1.294 175.350 176.600 0.074 0.000 0.896 212 E CA -0.548 55.853 56.400 0.001 0.000 0.766 212 E CB 1.994 31.686 29.700 -0.014 0.000 1.142 212 E HN 0.727 nan 8.360 nan 0.000 0.408 213 Q N 1.907 121.773 119.800 0.110 0.000 2.394 213 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 213 Q C -1.465 174.608 176.000 0.121 0.000 1.089 213 Q CA -0.814 55.086 55.803 0.162 0.000 0.812 213 Q CB 2.626 31.513 28.738 0.247 0.000 1.353 213 Q HN 0.569 nan 8.270 nan 0.000 0.438 214 C N 1.643 121.015 119.300 0.120 0.000 2.455 214 C HA 0.665 5.125 4.460 -0.000 0.000 0.320 214 C C -1.016 174.034 174.990 0.099 0.000 1.226 214 C CA -0.076 58.999 59.018 0.094 0.000 1.569 214 C CB 1.185 28.972 27.740 0.078 0.000 2.200 214 C HN 1.005 nan 8.230 nan 0.000 0.491 215 E N 4.489 124.739 120.200 0.084 0.000 2.292 215 E HA 0.636 4.986 4.350 -0.000 0.000 0.272 215 E C -1.473 175.167 176.600 0.067 0.000 0.881 215 E CA -0.583 55.861 56.400 0.073 0.000 0.754 215 E CB 1.439 31.178 29.700 0.066 0.000 1.201 215 E HN 0.674 nan 8.360 nan 0.000 0.425 216 I N 2.792 123.395 120.570 0.055 0.000 2.418 216 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 216 I C -0.753 175.383 176.117 0.032 0.000 1.008 216 I CA -0.692 60.639 61.300 0.052 0.000 1.104 216 I CB 1.320 39.348 38.000 0.047 0.000 1.264 216 I HN 0.356 nan 8.210 nan 0.000 0.438 217 S N 7.451 123.172 115.700 0.035 0.000 2.659 217 S HA 0.704 5.174 4.470 -0.000 0.000 0.312 217 S C -0.353 174.238 174.600 -0.014 0.000 1.114 217 S CA -0.463 57.739 58.200 0.003 0.000 1.063 217 S CB 1.710 64.914 63.200 0.008 0.000 0.996 217 S HN 0.384 nan 8.310 nan 0.000 0.478 218 I N 2.400 122.940 120.570 -0.049 0.000 2.466 218 I HA 0.567 4.737 4.170 -0.000 0.000 0.289 218 I C 0.156 176.182 176.117 -0.152 0.000 1.026 218 I CA -0.870 60.381 61.300 -0.082 0.000 1.078 218 I CB 1.765 39.741 38.000 -0.041 0.000 1.249 218 I HN 0.657 nan 8.210 nan 0.000 0.429 219 A N 6.699 129.332 122.820 -0.313 0.000 2.340 219 A HA 0.870 5.190 4.320 -0.000 0.000 0.268 219 A C -0.108 177.358 177.584 -0.197 0.000 1.100 219 A CA -0.260 51.534 52.037 -0.406 0.000 0.803 219 A CB 0.559 18.838 19.000 -1.202 0.000 1.043 219 A HN 0.903 nan 8.150 nan 0.000 0.488 220 R N 0.776 121.247 120.500 -0.047 0.000 2.710 220 R HA 0.563 4.903 4.340 -0.000 0.000 0.270 220 R C -1.185 175.198 176.300 0.139 0.000 1.021 220 R CA -0.990 55.124 56.100 0.024 0.000 0.889 220 R CB 1.177 31.489 30.300 0.020 0.000 1.243 220 R HN 0.519 nan 8.270 nan 0.000 0.464 221 K N 1.129 121.602 120.400 0.122 0.000 2.138 221 K HA 0.288 4.608 4.320 -0.000 0.000 0.251 221 K C -2.209 174.511 176.600 0.200 0.000 1.015 221 K CA -1.713 54.685 56.287 0.185 0.000 0.917 221 K CB 0.403 32.977 32.500 0.124 0.000 1.021 221 K HN 0.413 nan 8.250 nan 0.000 0.485 222 P HA -0.138 nan 4.420 nan 0.000 0.263 222 P C 0.586 177.917 177.300 0.052 0.000 1.168 222 P CA 0.172 63.386 63.100 0.189 0.000 0.759 222 P CB 0.427 32.274 31.700 0.246 0.000 0.782 223 V N 3.580 123.470 119.914 -0.040 0.000 2.307 223 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 223 V C 1.110 177.195 176.094 -0.016 0.000 1.045 223 V CA 1.554 63.830 62.300 -0.041 0.000 1.024 223 V CB -0.177 31.596 31.823 -0.083 0.000 0.651 223 V HN 0.307 nan 8.190 nan 0.000 0.449 224 V N 0.743 120.648 119.914 -0.016 0.000 2.333 224 V HA 0.783 4.903 4.120 -0.000 0.000 0.274 224 V C 0.064 176.169 176.094 0.019 0.000 1.028 224 V CA 0.332 62.631 62.300 -0.002 0.000 0.851 224 V CB 0.419 32.236 31.823 -0.010 0.000 1.000 224 V HN 0.440 nan 8.190 nan 0.000 0.456 225 A N 0.000 122.833 122.820 0.022 0.000 2.254 225 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 225 A CA 0.000 52.055 52.037 0.029 0.000 0.836 225 A CB 0.000 19.029 19.000 0.049 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486